CID 505924

Chembl52862

Structural Information

Molecular Formula
C11H20N2O5S
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NS(=O)(=O)C)N)C(=O)O
InChI
InChI=1S/C11H20N2O5S/c1-3-4-18-9-6-7(11(14)15)5-8(12)10(9)13-19(2,16)17/h6,8-10,13H,3-5,12H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKey
OEZYEYXMBIPGKG-IVZWLZJFSA-N
Compound name
(3R,4R,5S)-5-amino-4-(methanesulfonamido)-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.10928 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11656 162.8
[M+Na]+ 315.09850 167.6
[M-H]- 291.10200 163.9
[M+NH4]+ 310.14310 177.0
[M+K]+ 331.07244 165.0
[M+H-H2O]+ 275.10654 156.4
[M+HCOO]- 337.10748 177.0
[M+CH3COO]- 351.12313 202.0
[M+Na-2H]- 313.08395 162.8
[M]+ 292.10873 163.2
[M]- 292.10983 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.